Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:37: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 37 10 1885 896 138 Max 62 38 11 1888 918 144 Sum 2209 1345 385 67889 32647 5065 bravais-lattice index = 14 lattice parameter (alat) = 9.8939 a.u. unit-cell volume = 684.8391 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.893907 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 67889 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32647 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 236, 48) NL pseudopotentials 0.33 Mb ( 118, 184) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.00 Mb ( 473) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 236, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.27 Mb ( 184, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 39.99445, renormalised to 40.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 19.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.5 secs total energy = -85.22678580 Ry Harris-Foulkes estimate = -86.14730542 Ry estimated scf accuracy < 1.34758311 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.9 total cpu time spent up to now is 11.6 secs total energy = -84.80279455 Ry Harris-Foulkes estimate = -86.27393540 Ry estimated scf accuracy < 3.66760144 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.4 total cpu time spent up to now is 15.2 secs total energy = -85.72255433 Ry Harris-Foulkes estimate = -85.78929248 Ry estimated scf accuracy < 0.19547460 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 3.3 total cpu time spent up to now is 18.3 secs total energy = -85.73510512 Ry Harris-Foulkes estimate = -85.74256959 Ry estimated scf accuracy < 0.02500629 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-05, avg # of iterations = 4.3 total cpu time spent up to now is 22.2 secs total energy = -85.73802399 Ry Harris-Foulkes estimate = -85.73908217 Ry estimated scf accuracy < 0.00211193 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 4.2 total cpu time spent up to now is 26.5 secs total energy = -85.73869317 Ry Harris-Foulkes estimate = -85.73882992 Ry estimated scf accuracy < 0.00037351 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-07, avg # of iterations = 2.4 total cpu time spent up to now is 29.4 secs total energy = -85.73872865 Ry Harris-Foulkes estimate = -85.73873924 Ry estimated scf accuracy < 0.00003497 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-08, avg # of iterations = 3.5 total cpu time spent up to now is 32.9 secs total energy = -85.73873531 Ry Harris-Foulkes estimate = -85.73873606 Ry estimated scf accuracy < 0.00000191 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 3.2 total cpu time spent up to now is 36.4 secs total energy = -85.73873570 Ry Harris-Foulkes estimate = -85.73873574 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 3.8 total cpu time spent up to now is 40.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -5.1696 -5.1696 0.1151 0.1151 0.1262 0.1262 0.1263 0.1263 1.4109 1.4109 1.4109 1.4109 1.4131 1.4131 2.0066 2.0066 2.8024 2.8024 2.8024 2.8024 2.8774 2.8774 5.3566 5.3566 5.4353 5.4353 5.4353 5.4353 8.4935 8.4935 8.4936 8.4936 8.4989 8.4989 9.1462 9.1462 9.1462 9.1462 13.0716 13.0716 13.0716 13.0716 13.1632 13.1632 13.7691 13.7691 13.7691 13.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 4059 PWs) bands (ev): -5.0177 -5.0177 -0.7969 -0.7969 -0.0809 -0.0809 -0.0765 -0.0765 1.2502 1.2502 1.6769 1.6769 1.6772 1.6772 2.7651 2.7651 2.8713 2.8713 2.8843 2.8843 3.6291 3.6291 5.1547 5.1547 5.7439 5.7439 5.7797 5.7797 7.9026 7.9026 7.9047 7.9047 8.2147 8.2147 8.9246 8.9246 8.9266 8.9266 12.3670 12.3670 12.3787 12.3787 12.9403 12.9403 13.4148 13.4148 13.4820 13.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 4068 PWs) bands (ev): -4.6123 -4.6123 -1.9980 -1.9980 -0.3512 -0.3512 -0.3506 -0.3506 1.0004 1.0004 1.8962 1.8962 1.9119 1.9119 3.4721 3.4721 3.4896 3.4896 3.6888 3.6888 4.6052 4.6052 5.4540 5.4540 6.0416 6.0416 6.0449 6.0449 6.9207 6.9207 6.9378 6.9378 7.2735 7.2735 8.9161 8.9161 8.9162 8.9162 11.7635 11.7635 11.7678 11.7678 12.7427 12.7427 12.7595 12.7595 12.8096 12.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4092 PWs) bands (ev): -4.2891 -4.2891 -2.6030 -2.6030 -0.4567 -0.4567 -0.4559 -0.4559 0.9234 0.9234 1.9120 1.9120 1.9377 1.9377 3.7337 3.7337 4.6216 4.6216 4.6421 4.6421 4.7212 4.7212 4.7238 4.7238 5.6527 5.6527 5.8775 5.8775 6.3393 6.3393 7.3570 7.3570 7.3626 7.3626 8.8155 8.8155 8.8187 8.8187 11.7721 11.7721 11.7878 11.7878 11.9254 11.9254 11.9698 11.9698 12.6961 12.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4059 PWs) bands (ev): -5.0177 -5.0177 -0.7969 -0.7969 -0.0809 -0.0809 -0.0765 -0.0765 1.2502 1.2502 1.6768 1.6768 1.6772 1.6772 2.7651 2.7651 2.8713 2.8713 2.8843 2.8843 3.6290 3.6290 5.1547 5.1547 5.7439 5.7439 5.7797 5.7797 7.9027 7.9027 7.9047 7.9047 8.2148 8.2148 8.9246 8.9246 8.9266 8.9266 12.3670 12.3670 12.3787 12.3787 12.9403 12.9403 13.4148 13.4148 13.4820 13.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4072 PWs) bands (ev): -4.9690 -4.9690 -0.7233 -0.7233 -0.2998 -0.2998 -0.2895 -0.2895 0.8518 0.8518 2.1563 2.1563 2.1575 2.1575 2.2815 2.2815 3.0035 3.0035 3.0643 3.0643 3.7595 3.7595 5.5246 5.5246 5.5674 5.5674 5.8459 5.8459 7.9202 7.9202 7.9320 7.9320 8.1309 8.1309 8.4722 8.4722 8.7987 8.7987 11.8046 11.8046 11.8285 11.8285 13.0675 13.0675 13.0885 13.0885 13.6339 13.6339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4079 PWs) bands (ev): -4.6506 -4.6506 -1.6158 -1.6158 -0.7110 -0.7110 -0.5258 -0.5258 0.9626 0.9626 2.2102 2.2102 2.3138 2.3138 2.4423 2.4423 3.6171 3.6171 4.0225 4.0225 4.6680 4.6680 5.5124 5.5124 5.6939 5.6939 6.7481 6.7481 6.8451 6.8451 6.9236 6.9236 8.0294 8.0294 8.1296 8.1296 8.5962 8.5962 10.7650 10.7650 11.0358 11.0358 12.8541 12.8541 12.9845 12.9845 13.2366 13.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4094 PWs) bands (ev): -4.2560 -4.2560 -2.3870 -2.3870 -1.0472 -1.0472 -0.5944 -0.5944 1.1742 1.1742 2.0328 2.0328 2.3381 2.3381 3.1663 3.1663 4.4083 4.4083 4.4435 4.4435 4.9878 4.9878 5.1555 5.1555 5.7350 5.7350 6.2522 6.2522 6.9956 6.9956 7.3348 7.3348 7.5193 7.5193 8.1538 8.1538 8.4695 8.4695 10.3472 10.3472 10.4831 10.4831 12.2280 12.2280 12.4563 12.4563 13.0406 13.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4096 PWs) bands (ev): -4.3656 -4.3656 -2.1886 -2.1886 -1.1337 -1.1337 -0.4653 -0.4653 1.4354 1.4354 1.9274 1.9274 2.1915 2.1915 3.3326 3.3326 3.5630 3.5630 4.4562 4.4562 4.7096 4.7096 5.5148 5.5148 6.0767 6.0767 6.4410 6.4410 6.6190 6.6190 7.3724 7.3724 7.4221 7.4221 8.2416 8.2416 8.4519 8.4519 10.4417 10.4417 11.4083 11.4083 12.0195 12.0195 12.0614 12.0614 13.1227 13.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2424 0.2424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4077 PWs) bands (ev): -4.7805 -4.7805 -1.3289 -1.3289 -0.8354 -0.8354 -0.1999 -0.1999 1.6840 1.6840 1.7296 1.7296 1.8368 1.8368 2.7820 2.7820 2.8386 2.8386 4.0131 4.0131 4.3253 4.3253 5.2359 5.2359 5.7745 5.7745 6.5517 6.5517 6.6307 6.6307 7.7883 7.7883 8.0511 8.0511 8.2773 8.2773 8.6978 8.6978 11.4335 11.4335 12.0424 12.0424 12.5506 12.5506 12.5824 12.5824 13.3582 13.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4068 PWs) bands (ev): -4.6123 -4.6123 -1.9980 -1.9980 -0.3512 -0.3512 -0.3506 -0.3506 1.0004 1.0004 1.8962 1.8962 1.9119 1.9119 3.4721 3.4721 3.4897 3.4897 3.6888 3.6888 4.6052 4.6052 5.4540 5.4540 6.0417 6.0417 6.0449 6.0449 6.9207 6.9207 6.9378 6.9378 7.2736 7.2736 8.9161 8.9161 8.9161 8.9161 11.7635 11.7635 11.7678 11.7678 12.7427 12.7427 12.7595 12.7595 12.8096 12.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4079 PWs) bands (ev): -4.6506 -4.6506 -1.6157 -1.6157 -0.7110 -0.7110 -0.5258 -0.5258 0.9626 0.9626 2.2102 2.2102 2.3138 2.3138 2.4422 2.4422 3.6172 3.6172 4.0226 4.0226 4.6679 4.6679 5.5124 5.5124 5.6939 5.6939 6.7481 6.7481 6.8452 6.8452 6.9236 6.9236 8.0294 8.0294 8.1295 8.1295 8.5961 8.5961 10.7650 10.7650 11.0359 11.0359 12.8541 12.8541 12.9846 12.9846 13.2366 13.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4092 PWs) bands (ev): -4.4552 -4.4552 -1.8008 -1.8008 -0.7445 -0.7445 -0.7299 -0.7299 0.2549 0.2549 1.5077 1.5077 3.4528 3.4528 3.4554 3.4554 3.5661 3.5661 4.2788 4.2788 5.1850 5.1850 5.8553 5.8553 5.8635 5.8635 6.5633 6.5633 7.0574 7.0574 7.0702 7.0702 7.1065 7.1065 7.8543 7.8543 8.2870 8.2870 9.7913 9.7913 9.8080 9.8080 12.4576 12.4576 13.0205 13.0205 13.6948 13.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4090 PWs) bands (ev): -4.1512 -4.1512 -2.1495 -2.1495 -1.3734 -1.3734 -0.8061 -0.8061 0.5511 0.5511 1.6996 1.6996 3.3271 3.3271 3.4248 3.4248 4.2641 4.2641 5.1327 5.1327 5.3944 5.3944 5.4427 5.4427 5.8159 5.8159 6.7197 6.7197 6.7775 6.7775 7.2364 7.2364 7.3938 7.3938 7.8972 7.8972 8.1128 8.1128 8.9504 8.9504 9.0876 9.0876 12.5017 12.5017 12.8445 12.8445 13.1481 13.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 4105 PWs) bands (ev): -4.0961 -4.0961 -2.0040 -2.0040 -1.9375 -1.9375 -0.6959 -0.6959 0.9677 0.9677 2.8660 2.8660 2.9322 2.9322 3.0445 3.0445 3.3806 3.3806 4.0255 4.0255 5.5005 5.5005 6.3674 6.3674 6.5943 6.5943 6.6385 6.6385 6.6950 6.6950 7.0097 7.0097 7.5203 7.5203 7.7043 7.7043 8.0350 8.0350 9.0106 9.0106 10.1143 10.1143 12.1580 12.1580 12.3697 12.3697 12.7239 12.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4096 PWs) bands (ev): -4.3656 -4.3656 -2.1885 -2.1885 -1.1338 -1.1338 -0.4653 -0.4653 1.4354 1.4354 1.9273 1.9273 2.1914 2.1914 3.3326 3.3326 3.5630 3.5630 4.4562 4.4562 4.7095 4.7095 5.5148 5.5148 6.0767 6.0767 6.4410 6.4410 6.6190 6.6190 7.3724 7.3724 7.4222 7.4222 8.2416 8.2416 8.4519 8.4519 10.4417 10.4417 11.4083 11.4083 12.0195 12.0195 12.0614 12.0614 13.1227 13.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2421 0.2421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4092 PWs) bands (ev): -4.2891 -4.2891 -2.6029 -2.6029 -0.4568 -0.4568 -0.4559 -0.4559 0.9234 0.9234 1.9120 1.9120 1.9377 1.9377 3.7336 3.7336 4.6216 4.6216 4.6421 4.6421 4.7212 4.7212 4.7238 4.7238 5.6527 5.6527 5.8776 5.8776 6.3394 6.3394 7.3570 7.3570 7.3626 7.3626 8.8154 8.8154 8.8187 8.8187 11.7721 11.7721 11.7878 11.7878 11.9254 11.9254 11.9698 11.9698 12.6961 12.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4094 PWs) bands (ev): -4.2561 -4.2561 -2.3870 -2.3870 -1.0473 -1.0473 -0.5944 -0.5944 1.1742 1.1742 2.0328 2.0328 2.3381 2.3381 3.1663 3.1663 4.4083 4.4083 4.4436 4.4436 4.9879 4.9879 5.1555 5.1555 5.7350 5.7350 6.2522 6.2522 6.9956 6.9956 7.3348 7.3348 7.5193 7.5193 8.1538 8.1538 8.4695 8.4695 10.3472 10.3472 10.4831 10.4831 12.2280 12.2280 12.4563 12.4563 13.0406 13.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4090 PWs) bands (ev): -4.1512 -4.1512 -2.1495 -2.1495 -1.3734 -1.3734 -0.8061 -0.8061 0.5511 0.5511 1.6996 1.6996 3.3270 3.3270 3.4247 3.4247 4.2641 4.2641 5.1327 5.1327 5.3944 5.3944 5.4427 5.4427 5.8160 5.8160 6.7196 6.7196 6.7775 6.7775 7.2364 7.2364 7.3938 7.3938 7.8972 7.8972 8.1128 8.1128 8.9504 8.9504 9.0876 9.0876 12.5017 12.5017 12.8445 12.8445 13.1481 13.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4088 PWs) bands (ev): -4.0720 -4.0720 -2.3317 -2.3317 -0.9006 -0.9006 -0.8842 -0.8842 0.0418 0.0418 1.0804 1.0804 4.0823 4.0823 4.3194 4.3194 4.3199 4.3199 5.6001 5.6001 5.6122 5.6122 5.6651 5.6651 5.6736 5.6736 5.8529 5.8529 6.0280 6.0280 7.7079 7.7079 7.7244 7.7244 7.9824 7.9824 8.0026 8.0026 8.0136 8.0136 8.5837 8.5837 12.2383 12.2383 13.0071 13.0071 13.7104 13.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4079 PWs) bands (ev): -4.6506 -4.6506 -1.6157 -1.6157 -0.7110 -0.7110 -0.5258 -0.5258 0.9626 0.9626 2.2102 2.2102 2.3138 2.3138 2.4422 2.4422 3.6171 3.6171 4.0225 4.0225 4.6679 4.6679 5.5124 5.5124 5.6939 5.6939 6.7481 6.7481 6.8451 6.8451 6.9236 6.9236 8.0294 8.0294 8.1295 8.1295 8.5961 8.5961 10.7650 10.7650 11.0359 11.0359 12.8541 12.8541 12.9845 12.9845 13.2366 13.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 4077 PWs) bands (ev): -4.7805 -4.7805 -1.3288 -1.3288 -0.8354 -0.8354 -0.1999 -0.1999 1.6840 1.6840 1.7295 1.7295 1.8368 1.8368 2.7820 2.7820 2.8386 2.8386 4.0132 4.0132 4.3253 4.3253 5.2358 5.2358 5.7745 5.7745 6.5517 6.5517 6.6307 6.6307 7.7883 7.7883 8.0511 8.0511 8.2773 8.2773 8.6977 8.6977 11.4335 11.4335 12.0424 12.0424 12.5506 12.5506 12.5824 12.5824 13.3582 13.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4093 PWs) bands (ev): -4.3233 -4.3233 -1.9437 -1.9437 -1.3661 -1.3661 -0.7768 -0.7768 1.2832 1.2832 2.0267 2.0267 2.2898 2.2898 3.2843 3.2843 3.7662 3.7662 4.6535 4.6535 5.1941 5.1941 5.3575 5.3575 6.2174 6.2174 6.4552 6.4552 7.0052 7.0052 7.0839 7.0839 7.6453 7.6453 7.8985 7.8985 8.1826 8.1826 9.6203 9.6203 10.3518 10.3518 12.0766 12.0766 12.6050 12.6050 13.4207 13.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 4092 PWs) bands (ev): -4.0953 -4.0953 -2.1811 -2.1811 -1.6202 -1.6202 -0.9538 -0.9538 1.6665 1.6665 1.7673 1.7673 2.9012 2.9012 3.2060 3.2060 3.5393 3.5393 4.8856 4.8856 5.1690 5.1690 5.6355 5.6355 6.4438 6.4438 6.6717 6.6717 7.0766 7.0766 7.0918 7.0918 7.7014 7.7014 7.7517 7.7517 7.8752 7.8752 8.9841 8.9841 10.7999 10.7999 10.9388 10.9388 12.3405 12.3405 13.6728 13.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4094 PWs) bands (ev): -4.2561 -4.2561 -2.3870 -2.3870 -1.0472 -1.0472 -0.5944 -0.5944 1.1741 1.1741 2.0328 2.0328 2.3381 2.3381 3.1663 3.1663 4.4083 4.4083 4.4435 4.4435 4.9878 4.9878 5.1555 5.1555 5.7350 5.7350 6.2522 6.2522 6.9957 6.9957 7.3348 7.3348 7.5193 7.5193 8.1538 8.1538 8.4694 8.4694 10.3472 10.3472 10.4831 10.4831 12.2279 12.2279 12.4563 12.4563 13.0406 13.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4096 PWs) bands (ev): -4.3656 -4.3656 -2.1885 -2.1885 -1.1337 -1.1337 -0.4653 -0.4653 1.4353 1.4353 1.9274 1.9274 2.1914 2.1914 3.3326 3.3326 3.5630 3.5630 4.4562 4.4562 4.7095 4.7095 5.5148 5.5148 6.0767 6.0767 6.4410 6.4410 6.6190 6.6190 7.3725 7.3725 7.4222 7.4222 8.2416 8.2416 8.4518 8.4518 10.4417 10.4417 11.4083 11.4083 12.0195 12.0195 12.0614 12.0614 13.1227 13.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2422 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4093 PWs) bands (ev): -4.3233 -4.3233 -1.9436 -1.9436 -1.3661 -1.3661 -0.7769 -0.7769 1.2832 1.2832 2.0267 2.0267 2.2898 2.2898 3.2844 3.2844 3.7662 3.7662 4.6535 4.6535 5.1941 5.1941 5.3575 5.3575 6.2174 6.2174 6.4552 6.4552 7.0052 7.0052 7.0839 7.0839 7.6453 7.6453 7.8985 7.8985 8.1826 8.1826 9.6203 9.6203 10.3518 10.3518 12.0766 12.0766 12.6050 12.6050 13.4207 13.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 4090 PWs) bands (ev): -4.1512 -4.1512 -2.1495 -2.1495 -1.3734 -1.3734 -0.8061 -0.8061 0.5510 0.5510 1.6997 1.6997 3.3270 3.3270 3.4248 3.4248 4.2641 4.2641 5.1328 5.1328 5.3944 5.3944 5.4427 5.4427 5.8159 5.8159 6.7196 6.7196 6.7775 6.7775 7.2364 7.2364 7.3938 7.3938 7.8972 7.8972 8.1128 8.1128 8.9504 8.9504 9.0876 9.0876 12.5017 12.5017 12.8445 12.8445 13.1480 13.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 4098 PWs) bands (ev): -4.0284 -4.0284 -2.1333 -2.1333 -1.5505 -1.5505 -1.2166 -1.2166 1.1095 1.1095 1.8600 1.8600 2.8605 2.8605 3.4013 3.4013 4.3678 4.3678 5.1331 5.1331 5.6064 5.6064 5.6363 5.6363 5.8426 5.8426 6.7321 6.7321 6.9377 6.9377 7.5460 7.5460 7.6051 7.6051 7.7395 7.7395 7.9353 7.9353 7.9391 7.9391 9.6713 9.6713 11.9504 11.9504 12.1850 12.1850 13.7234 13.7234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 4092 PWs) bands (ev): -4.0953 -4.0953 -2.1811 -2.1811 -1.6202 -1.6202 -0.9538 -0.9538 1.6665 1.6665 1.7673 1.7673 2.9013 2.9013 3.2060 3.2060 3.5392 3.5392 4.8856 4.8856 5.1690 5.1690 5.6356 5.6356 6.4438 6.4438 6.6717 6.6717 7.0766 7.0766 7.0917 7.0917 7.7014 7.7014 7.7517 7.7517 7.8752 7.8752 8.9842 8.9842 10.7999 10.7999 10.9388 10.9388 12.3405 12.3405 13.6729 13.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4105 PWs) bands (ev): -4.0961 -4.0961 -2.0040 -2.0040 -1.9375 -1.9375 -0.6959 -0.6959 0.9677 0.9677 2.8660 2.8660 2.9322 2.9322 3.0445 3.0445 3.3806 3.3806 4.0255 4.0255 5.5005 5.5005 6.3674 6.3674 6.5943 6.5943 6.6385 6.6385 6.6950 6.6950 7.0097 7.0097 7.5203 7.5203 7.7042 7.7042 8.0351 8.0351 9.0106 9.0106 10.1143 10.1143 12.1580 12.1580 12.3697 12.3697 12.7239 12.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 4092 PWs) bands (ev): -4.0953 -4.0953 -2.1811 -2.1811 -1.6201 -1.6201 -0.9539 -0.9539 1.6664 1.6664 1.7673 1.7673 2.9013 2.9013 3.2060 3.2060 3.5393 3.5393 4.8856 4.8856 5.1690 5.1690 5.6355 5.6355 6.4438 6.4438 6.6718 6.6718 7.0766 7.0766 7.0917 7.0917 7.7015 7.7015 7.7517 7.7517 7.8752 7.8752 8.9842 8.9842 10.7999 10.7999 10.9388 10.9388 12.3405 12.3405 13.6729 13.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4262 ev ! total energy = -85.73873573 Ry Harris-Foulkes estimate = -85.73873574 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 36.10375422 Ry hartree contribution = 7.55316541 Ry xc contribution = -42.24366883 Ry ewald contribution = -87.15183562 Ry smearing contrib. (-TS) = -0.00015091 Ry convergence has been achieved in 10 iterations Writing output data file ZrB12.save init_run : 2.34s CPU 2.42s WALL ( 1 calls) electrons : 36.91s CPU 37.59s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.31s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.28s CPU 32.84s WALL ( 10 calls) sum_band : 4.42s CPU 4.50s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.12s CPU 0.11s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 672 calls) cegterg : 31.35s CPU 31.81s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.29s WALL ( 320 calls) addusdens : 0.04s CPU 0.05s WALL ( 10 calls) Called by *egterg: h_psi : 23.03s CPU 23.26s WALL ( 1436 calls) s_psi : 1.00s CPU 0.93s WALL ( 1436 calls) g_psi : 0.04s CPU 0.04s WALL ( 1084 calls) cdiaghg : 7.03s CPU 7.23s WALL ( 1404 calls) cegterg:over : 0.78s CPU 0.80s WALL ( 1084 calls) cegterg:upda : 0.70s CPU 0.72s WALL ( 1084 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 322 calls) cdiaghg:chol : 0.36s CPU 0.42s WALL ( 1404 calls) cdiaghg:inve : 0.25s CPU 0.26s WALL ( 1404 calls) cdiaghg:para : 0.44s CPU 0.41s WALL ( 2808 calls) Called by h_psi: h_psi:vloc : 20.34s CPU 20.42s WALL ( 1436 calls) h_psi:vnl : 2.66s CPU 2.79s WALL ( 1436 calls) add_vuspsi : 1.16s CPU 1.17s WALL ( 1436 calls) General routines calbec : 1.93s CPU 2.04s WALL ( 1756 calls) fft : 0.11s CPU 0.11s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 22.17s CPU 22.35s WALL ( 215148 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 7.04s CPU 7.28s WALL ( 215557 calls) PWSCF : 40.98s CPU 42.66s WALL This run was terminated on: 13:37:46 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=